3-(2-fluorophenyl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 326316
• 分子式: C30H24FN3O3
• 平均质量: 493.5282632
• 单一同位素质量: 493.18016986
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1c3c(C(=O)C1)cccc3)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C30H24FN3O3/c31-26-8-4-3-6-22(26)24-15-20-18-33(29(36)25-16-28(35)23-7-2-1-5-21(23)25)14-11-27(20)34(30(24)37)17-19-9-12-32-13-10-19/h1-10,12-13,15,25H,11,14,16-18H2
• InChIKey: GHEUFZWGOQEHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-(3-oxo-1,2-dihydroindene-1-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.3304615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3632288
• LogD (pH = 7.4): 2.4710877
• Log P: 2.4727051
• 摩尔折射率: 139.4097 cm^3
• 极化性: 52.075348 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.94
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4